CID 12422780

2-hydroxy-5-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C8H8O5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)O)C(=O)O
InChI
InChI=1S/C8H8O5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey
QOSVPLTVKMHNQV-UHFFFAOYSA-N
Compound name
2-hydroxy-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

216.00925 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01653 143.4
[M+Na]+ 238.99847 153.5
[M+NH4]+ 234.04307 149.2
[M+K]+ 254.97241 149.1
[M-H]- 215.00197 141.8
[M+Na-2H]- 236.98392 146.8
[M]+ 216.00870 144.6
[M]- 216.00980 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe